Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 12.68 71 21.0 0.70 14 13.6 0.38 13 174.9 19.72 2 12.76 77 21.8 0.69 14 15.3 0.44 13 169.1 16.94 3 12.81 73 21.3 0.59 15 15.6 0.44 13 175.0 19.53 4 12.88 73 20.3 0.63 15 15.9 0.47 13 182.7 15.78 5 12.94 72 23.4 0.81 12 13.1 0.37 12 159.1 14.26 6 13.19 70 22.1 0.85 11 14.1 0.33 11 149.8 16.50 7 13.48 77 23.5 0.98 15 12.6 0.41 9 151.5 13.64 8 13.96 75 23.3 0.68 9 14.6 0.38 14 182.9 19.85 9 14.04 75 22.7 0.64 18 18.1 0.49 13 163.7 15.64 10 14.10 72 22.4 0.76 19 17.4 0.48 14 171.7 14.33 11 14.22 74 22.7 0.77 19 17.1 0.47 13 150.1 15.45 12 14.33 69 22.9 0.82 11 15.4 0.35 12 176.9 15.23 13 14.44 77 22.3 0.78 16 17.4 0.44 12 178.9 20.46 14 14.66 81 24.6 0.88 15 16.2 0.37 11 153.9 12.30 15 14.76 73 23.7 0.76 18 16.6 0.61 12 153.0 13.83 16 14.76 79 24.3 0.86 15 16.8 0.32 13 160.8 19.01 17 14.78 79 25.4 0.77 13 16.5 0.41 10 140.3 12.73 18 14.81 78 24.3 0.93 18 15.9 0.43 9 154.3 13.92 19 14.82 72 21.8 0.77 14 16.2 0.44 18 232.3 17.02 20 14.83 78 23.8 0.93 14 15.0 0.50 16 193.9 16.44 Ave 13.96 75 22.9 0.78 15 15.7 0.43 13 168.7 16.13 +/- 0.79 3 1.3 0.10 3 1.5 0.07 2 20.0 2.43 Min 12.68 69 20.3 0.59 9 12.6 0.32 9 140.3 12.30 Max 14.83 81 25.4 0.98 19 18.1 0.61 18 232.3 20.46 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA VAL 84 - HN GLU- 85 3.39 9 0.09 0.25 + * +++ + + + + # peak 18 # SUP 3.62 Upper HB3 GLU- 93 - HN ARG+ 94 4.04 9 0.13 0.36 + ++ + +*+ + + # peak 173 # SUP 4.57 Upper HA GLN 89 - HN GLU- 90 3.47 13 0.09 0.13 ++++++ +++ ++ * + # peak 203 # SUP 1.63 HN GLU- 90 - HA ALA 92 # SUP 1.07 HN GLU- 90 - HA GLU- 93 # SUP 1.50 Upper HG2 GLN 81 - HN GLU- 90 4.83 8 0.12 0.37 + ++ + *+ + + # peak 209 # SUP 1.84 Upper HN THR 64 - HA ASN 65 4.76 20 0.34 0.49 ++++++++++*+++++++++ # peak 248 # SUP 2.94 Upper HA PRO 86 - HN TYR 87 3.25 13 0.15 0.29 +++++ +++* + +++ # peak 251 # SUP 3.37 Upper HN TYR 87 - HB3 GLU- 91 3.99 15 0.28 0.58 + +++ ++*+++ +++++ # peak 267 # SUP 3.00 Upper HG3 PRO 37 - HN GLU- 40 3.81 20 0.50 0.67 ++++++++++++++++*+++ # peak 272 # SUP 1.95 Upper QB ALA 92 - HN GLU- 93 3.67 13 0.10 0.12 + *+++ + ++ +++++ # peak 297 # SUP 3.52 Upper HN PHE 60 - QE PHE 60 5.03 20 0.42 0.62 ++++++*+++++++++++++ # peak 319 # SUP 5.03 Upper HN PHE 60 - HB ILE 61 4.54 20 0.41 0.63 *+++++++++++++++++++ # peak 325 # SUP 5.34 HG3 PRO 46 - HN PHE 60 # SUP 0.96 Upper HN LYS+ 73 - HB3 LYS+ 76 4.71 19 0.29 0.49 +++*++++++++++++++ + # peak 407 # SUP 1.07 HN LYS+ 73 - HB3 LYS+ 77 # SUP 1.05 HG3 ARG+ 71 - HN LYS+ 73 # SUP 1.60 Upper HN HIS 51 - HN ARG+ 52 4.50 15 0.11 0.13 ++++++ +++*+++ + + # peak 438 # SUP 4.29 Upper HN HIS 51 - HB2 PHE 60 5.49 8 0.06 0.19 + ++ * + + + + # peak 441 # SUP 3.52 HB2 PHE 41 - HN HIS 51 # SUP 1.44 HB3 PHE 41 - HN HIS 51 # SUP 1.36 HN HIS 51 - HB3 PHE 60 # SUP 1.34 Upper HN ILE 61 - HB2 HIS 69 4.72 20 0.51 0.98 ++++++*+++++++++++++ # peak 461 # SUP 1.24 HB3 TYR 59 - HN ILE 61 # SUP 2.43 Upper HN ALA 57 - HB3 LEU 82 5.50 13 0.13 0.34 ++ + +++ + +++ *++ # peak 478 # SUP 1.50 Upper HN HIS 75 - HG2 LYS+ 77 5.11 9 0.08 0.18 +++ + +*+ + + # peak 530 # SUP 2.25 HN HIS 75 - HG2 ARG+ 78 # SUP 0.68 Upper HG3 ARG+ 78 - HN LYS+ 80 4.05 20 0.29 0.33 +++++++++++++*++++++ # peak 551 # SUP 3.34 Upper HN LEU 79 - HG LEU 79 3.92 16 0.12 0.26 ++++++*++++++ ++ + # peak 585 # SUP 8.48 Upper HN LYS+ 76 - HG2 LYS+ 76 4.36 6 0.06 0.22 + +* ++ + # peak 612 # SUP 6.30 Upper HN ARG+ 58 - HG2 LYS+ 76 4.84 20 0.28 0.52 +++++++++++++*++++++ # peak 657 # SUP 1.50 Upper HN LEU 66 - HG2 LYS+ 67 5.13 6 0.09 0.50 * ++ +++ # peak 725 # SUP 5.49 HB2 LEU 54 - HN LEU 66 # SUP 2.21 HB3 LEU 54 - HN LEU 66 # SUP 1.92 Upper HN ARG+ 52 - HN CYS 53 4.23 19 0.16 0.22 ++++++++++++ ++++++* # peak 741 # SUP 6.40 Upper HN ARG+ 52 - HB2 PHE 60 5.14 20 0.40 0.60 +++++++++++++++*++++ # peak 745 # SUP 4.40 Upper HN CYS 53 - QB ALA 57 4.37 20 0.40 0.72 ++++++++++++++*+++++ # peak 755 # SUP 4.33 HN CYS 53 - QB ALA 55 # SUP 1.56 Upper HG LEU 54 - HN ALA 55 4.79 7 0.20 0.63 + *+++ ++ # peak 799 # SUP 5.97 Upper HN ALA 55 - HN ALA 57 4.96 20 0.53 0.66 ++++++++++++++*+++++ # peak 801 # SUP 3.44 HN ALA 55 - HN LYS+ 67 # SUP 2.89 Upper HN ASP- 44 - HG LEU 45 4.98 8 0.08 0.16 ++ + * +++ + # peak 844 # SUP 3.78 Upper HN GLY 49 - QE TYR 59 5.25 17 0.18 0.35 + ++++++++++++++*+ # peak 873 # SUP 2.22 Upper HA PHE 60 - HN ASP- 62 5.25 19 0.24 0.34 +*+++++++++++++++++ # peak 887 # SUP 6.97 HA TYR 59 - HN ASP- 62 # SUP 1.65 Upper QD PHE 60 - HN ASP- 62 5.50 13 0.22 0.44 +*++ + +++++ ++ + # peak 888 # SUP 7.00 Upper HA GLU- 40 - HN PHE 41 3.32 10 0.14 0.29 ++ ++++ ++ +* # peak 931 # SUP 3.41 Upper HN GLU- 91 - HG2 GLU- 93 4.25 19 0.26 0.43 ++*++++ ++++++++++++ # peak 941 # SUP 1.13 Upper QG2 VAL 84 - HN GLU- 91 4.95 11 0.14 0.53 ++ + ++++++* + # peak 943 # SUP 1.10 Upper HN HIS 69 - HZ PHE 70 5.12 9 0.11 0.56 + + * ++ +++ + # peak 1234 # SUP 4.77 Upper HN PHE 41 - HB2 ASP- 42 5.50 18 0.27 0.49 ++++++++++*+++++ + + # peak 1511 # SUP 2.99 HB3 ASP- 36 - HN PHE 41 # SUP 0.98 Upper QD2 LEU 54 - HN LEU 66 4.64 13 0.26 0.62 +++++ +++ +* +++ # peak 1518 # SUP 2.18 Upper HB3 GLN 81 - HA GLN 89 4.01 7 0.08 0.26 + + ++ * + + # peak 264 # SUP 0.94 Upper HA GLU- 40 - HB3 PHE 41 4.70 9 0.14 0.33 +++ + ++ +* + # peak 275 # SUP 2.79 Upper HG LEU 45 - HA LEU 50 3.92 16 0.17 0.38 ++ ++++*+ ++++++++ # peak 316 # SUP 2.82 Upper HB2 PRO 43 - HA ASP- 44 4.24 13 0.15 0.30 +++ ++ +++*+++ + # peak 347 # SUP 2.80 HB3 PRO 37 - HA ASP- 44 # SUP 0.88 Upper HG3 PRO 37 - HD3 PRO 43 3.06 17 0.29 0.41 ++++ ++*++ ++++ ++++ # peak 410 # SUP 5.27 Upper HG2 ARG+ 71 - HD3 ARG+ 71 2.56 8 0.09 0.27 *+ + +++ + + # peak 477 # SUP 3.71 Upper HB3 HIS 51 - HB2 PHE 60 4.03 13 0.13 0.26 ++++++ +++++* + # peak 703 # SUP 1.67 Upper HG3 LYS+ 80 - HA VAL 84 4.18 6 0.06 0.18 + + +* + + # peak 868 # SUP 1.18 HG2 LYS+ 80 - HA VAL 84 # SUP 0.55 HG3 LYS+ 80 - HA GLN 89 # SUP 0.57 HG2 LYS+ 80 - HA GLN 89 # SUP 0.57 Upper HD3 PRO 46 - HG LEU 50 5.50 17 0.25 0.44 ++*+++ ++++++++ +++ # peak 955 # SUP 1.22 Upper HB2 ASP- 44 - HA LEU 45 3.42 20 0.24 0.40 +++++++++++++*++++++ # peak 1058 # SUP 4.80 Upper HB2 LEU 54 - HB3 LEU 66 3.03 11 0.15 0.37 ++ ++ +*++ ++ + # peak 1109 # SUP 8.24 HB3 LEU 54 - HB3 LEU 66 # SUP 6.05 HB3 LEU 66 - HG2 LYS+ 67 # SUP 6.69 Upper HG LEU 54 - HB3 LEU 66 3.42 7 0.27 0.82 + ++*+ ++ # peak 1110 # SUP 5.77 Upper HB2 LEU 54 - HB3 LEU 66 3.20 7 0.11 0.51 ++ + ++* + # peak 1112 # SUP 8.24 HB3 LEU 54 - HB3 LEU 66 # SUP 6.05 HB2 LEU 54 - HB3 LYS+ 67 # SUP 2.26 Upper HA LEU 54 - HB3 LEU 66 3.89 20 0.70 0.88 +++++++++++++*++++++ # peak 1346 # SUP 5.92 HB3 LEU 66 - HB THR 68 # SUP 5.89 HA ALA 55 - HB3 LEU 66 # SUP 3.44 Upper HB3 ARG+ 58 - HG2 LYS+ 76 4.01 19 0.29 0.50 +++++++++++++* +++++ # peak 1519 # SUP 1.50 Upper HB2 ARG+ 58 - HG2 LYS+ 76 4.22 19 0.29 0.55 ++++*+++++++++++ +++ # peak 1520 # SUP 1.50 Upper HA TYR 87 - HB3 GLU- 91 4.29 6 0.10 0.54 + + + ++ * # peak 1534 # SUP 3.28 Upper HA PHE 60 - HB ILE 61 4.97 20 0.26 0.43 ++++++++++++++++*+++ # peak 1577 # SUP 6.45 Upper HG12 ILE 61 - HA ASN 65 5.13 17 0.22 0.65 ++++++++++++ +++*+ # peak 1584 # SUP 2.74 Upper HB3 ASP- 42 - HB2 LEU 45 5.22 7 0.11 0.49 + *++ + ++ # peak 1705 # SUP 4.58 Upper QB ALA 55 - HB3 LEU 66 4.60 20 0.46 0.74 +++++++++++++++*++++ # peak 1721 # SUP 3.74 Upper HB2 ARG+ 52 - HB2 TYR 59 5.20 18 0.23 0.36 ++*+++++++++++ + +++ # peak 1767 # SUP 2.25 Upper HB2 ARG+ 52 - HB3 TYR 59 5.11 18 0.22 0.37 ++++++++++++++ ++ *+ # peak 1768 # SUP 2.51 HG LEU 50 - HB3 TYR 59 # SUP 0.73 HB3 ASP- 44 - HG LEU 50 # SUP 0.75 Upper HN GLN 89 - HG2 GLU- 93 4.98 11 0.14 0.61 + +++* + +++ + + # peak 1839 # SUP 2.80 Upper HN GLU- 90 - HG2 GLU- 93 4.13 6 0.10 0.40 + ++ + +* # peak 1840 # SUP 3.09 Upper HB VAL 84 - HN GLU- 85 4.47 7 0.06 0.20 + + +* ++ + # peak 1847 # SUP 3.62 Upper HN GLU- 90 - HB3 GLU- 93 4.59 8 0.19 0.64 *+ +++ + ++ # peak 1854 # SUP 2.31 Upper HD3 ARG+ 52 - QE TYR 59 4.27 15 0.13 0.36 ++++ +++++ *+++++ # peak 1879 # SUP 3.75 Upper HA THR 68 - HG3 ARG+ 71 4.08 8 0.08 0.37 ++ + ++* + + # peak 1886 # SUP 4.65 Upper HA THR 68 - HA HIS 69 4.30 20 0.36 0.41 ++++*+++++++++++++++ # peak 1891 # SUP 5.42 Upper HG LEU 66 - HN LYS+ 67 4.59 19 0.24 0.42 +++++++ +++++*++++++ # peak 1903 # SUP 8.63 Upper HG3 ARG+ 52 - QD PHE 60 5.47 9 0.10 0.26 + ++++ + ++* # peak 1916 # SUP 1.95 Upper HG3 LYS+ 76 - HN LYS+ 77 5.28 11 0.13 0.35 ++++++ + + * + + # peak 1923 # SUP 7.46 Upper HA SER 63 - HB3 LEU 66 4.01 16 0.18 0.38 +++++ ++++ ++++ +*+ # peak 1965 # SUP 4.86 Upper HB2 CYS 56 - HB3 ARG+ 58 4.57 10 0.10 0.30 +++ ++ ++ *+ + # peak 2019 # SUP 3.46 HB2 CYS 56 - HG3 ARG+ 58 # SUP 2.15 Upper HG3 ARG+ 71 - HB3 HIS 75 3.81 12 0.15 0.33 + + + ++ +++* +++ # peak 2027 # SUP 3.15 HG3 ARG+ 71 - HB2 HIS 75 # SUP 3.18 Upper QD1 LEU 50 - HB3 HIS 51 4.48 6 0.11 0.36 + + ++ + * # peak 2031 # SUP 3.74 HB3 HIS 51 - HG LEU 66 # SUP 2.84 Upper HG3 PRO 37 - HA PRO 43 4.28 18 0.36 0.47 ++*+++++++++++++ + + # peak 2049 # SUP 3.98 HG3 PRO 37 - HA GLU- 40 # SUP 2.88 Upper HD3 ARG+ 52 - QD2 LEU 54 4.36 19 0.21 0.36 ++++*+++++++++ +++++ # peak 2127 # SUP 1.82 Upper HN GLN 81 - HG2 GLN 81 4.40 11 0.09 0.23 ++ * ++++ ++ + + # peak 2213 # SUP 5.53 Upper HB2 CYS 53 - HB3 LEU 66 5.50 18 0.38 0.54 +++++++ +++++* +++++ # peak 2233 # SUP 6.21 Upper HB2 CYS 53 - QD1 LEU 66 4.76 11 0.15 0.35 +*+ + +++++ + + # peak 2235 # SUP 4.74 Upper HB3 CYS 53 - HB3 LEU 66 5.50 9 0.09 0.26 +++ *+++ + + # peak 2237 # SUP 5.74 Upper HB3 HIS 75 - HE1 HIS 75 4.46 6 0.06 0.27 + ++ + * + # peak 52 # SUP 1.81 HB3 ASP- 74 - HE1 HIS 75 # SUP 2.05 Upper QB ALA 57 - QD TYR 59 4.62 20 0.30 0.45 ++++*+++++++++++++++ # peak 91 # SUP 1.49 Upper HB2 HIS 51 - QD PHE 60 5.22 6 0.07 0.37 ++ +* + + # peak 105 # SUP 0.31 HB3 CYS 56 - QD PHE 60 # SUP 0.02 QD PHE 60 - HD3 ARG+ 71 # SUP 0.24 Upper QD PHE 60 - HB3 LEU 66 5.39 6 0.09 0.37 + + * ++ + # peak 110 # SUP 1.57 Upper QD PHE 60 - QG2 ILE 61 4.81 19 0.28 0.54 +++++++*++++++ +++++ # peak 112 # SUP 6.29 QD PHE 60 - HB2 LEU 66 # SUP 1.76 Upper HG LEU 66 - QD PHE 70 4.64 20 0.57 0.93 +++++++++++++++++++* # peak 139 # SUP 3.75 Upper HN LEU 66 - QE PHE 70 4.41 14 0.14 0.27 ++ + +++ ++++*+++ # peak 166 # SUP 3.67 QE PHE 70 - HN ARG+ 71 # SUP 6.77 Upper HB2 HIS 69 - HZ PHE 70 5.50 12 0.16 0.45 ++ + +++ ++ *+++ # peak 181 # SUP 4.18 Upper QB ALA 57 - QE TYR 59 4.66 17 0.19 0.35 +++++++++++ ++ +++* # peak 224 # SUP 1.00 Upper QD1 LEU 50 - QE TYR 59 5.12 18 0.23 0.33 ++++*++++++++++ +++ # peak 227 # SUP 1.83 QE TYR 59 - HG LEU 66 # SUP 0.41 Angle PSI PHE 41 114.00 136.00 8 4.64 8.24 ++ ++ +* + + Angle PHI ASP- 42 231.00 279.00 20 8.28 9.45 +++*++++++++++++++++ Angle PHI CYS 53 265.00 307.00 9 4.81 10.39 *++ + + ++ ++ Angle PSI CYS 53 118.00 150.00 8 3.68 10.30 ++ + + *+ + + Angle PHI ALA 55 283.00 303.00 13 7.29 14.26 ++++* +++ + ++++ Angle PHI ARG+ 58 210.00 254.00 17 8.95 16.44 ++++++++++++ + +++* Angle PHI TYR 59 206.00 254.00 20 13.15 15.01 ++*+++++++++++++++++ Angle PSI PHE 60 142.00 176.00 16 7.61 13.30 ++++++ ++++++ ++ *+ Angle PHI ASN 65 287.00 307.00 9 5.16 10.33 +++ + ++* + + Angle PSI LEU 66 307.00 327.00 20 14.23 20.46 ++++++++++++*+++++++ Angle PHI HIS 69 285.00 305.00 7 4.18 12.67 * + + ++ + + Angle PSI PHE 70 329.00 5.00 6 3.08 10.86 + * + + + + Angle PSI LYS+ 76 310.00 330.00 19 6.98 13.92 +++++++++++++++++* + Angle PHI LYS+ 77 285.00 305.00 20 7.94 10.26 ++++++*+++++++++++++ Angle PHI GLU- 90 283.00 303.00 9 4.61 9.24 + +*+ ++ + ++ Angle PSI GLU- 90 311.00 331.00 11 4.56 8.09 ++++ +*++ + + + 90 violated distance constraints. 16 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.51 +/- 0.22 A (0.30..1.36 A) Average heavy atom RMSD to mean : 1.12 +/- 0.24 A (0.86..2.01 A)